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【求助】如何用gaussian中的TDF计算单晶的单点能量
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我刚接触gaussian软件，是一名超级菜虫，可我急需要它写论文，特恳请各位大虾能在百忙之中帮我这个忙。我参考的文献见附件。我想用gaussian中的B3LYP/6-31G(d,p)计算我单晶的能量,得到用B3LYP/6-31G(d,p)优化的键长，键角，二面角。并适当修改部分基团算出修改后的分子能量，以便在论文中讨论。我自学了一段时间，可运算时总是出错，我的方法是这样的： 用chem3D读入单晶的cif文件，然后用MOPAC中的PM3优化一下，在gaussian栏中点选create input file/Job Type中选minimize energy并点选1，2，3，6，7栏；theory中点选：method-B3LYP,Wave-closed shell,basis-6-31G,diffuse-none,heavy atom-d,H-P;Properties点选前四项，最后点选create保存为GJF格式。关闭chem3D,打开gaussian直接用file中的open打开GJF文件然后点击run. 以上就是我的方法，但算出的数值不对，算不到底总出错，附件中有计算的OUT文件，请帮我看看问题在哪里。我也不知道到哪里找键长、键角、二面角。 [ Last edited by erylingjet on 2008-12-4 at 18:23 ] |
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2楼2008-12-04 17:55:19
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3楼2008-12-04 18:22:15
计算结果
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Entering Link 1 = g:\gaussian\l1.exe PID= 1852. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.9, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000 20-Nov-2008 ********************************************* %Chk=Untitled-5.chk Default route: MaxDisk=2000MB ---------------------------------------------------- # RB3LYP/6-31G(d,p) Opt(CalcAll) Pop=(Minimal,) Test ---------------------------------------------------- 1/10=4,14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------- Untitled-5 ---------- Symbolic Z-matrix: Charge = 20 Multiplicity = 1 F 0 -5.063 6.3885 -0.7565 N 0 -1.798 0.7365 4.3895 O 0 -1.967 2.8725 1.6135 C 0 1.647 -1.0165 8.0245 C 0 2.608 -1.9435 8.6635 C 0 2.295 -3.2335 8.6495 C 0 1.008 -3.6015 7.9745 C 0 0.036 -2.6775 7.3225 C 0 0.36 -1.3465 7.3325 C 0 -0.65 -0.3335 6.6125 C 0 -0.78 -0.2945 5.0895 C 0 -1.191 2.1155 4.4815 C 0 -2.27 3.1335 3.8485 C 0 -3.004 2.8045 2.3495 C 0 -3.56 1.3785 2.3015 C 0 -2.463 0.3825 2.9205 C 0 -4.15 3.7955 1.8085 C 0 -4.099 4.6365 0.7175 C 0 -5.137 5.5555 0.3015 C 0 -6.203 5.7065 0.8955 C 0 -6.269 4.8885 1.9615 C 0 -5.241 3.9355 2.4125 H 0 -2.459 0.7605 4.8015 H 0 -2.164 2.4805 0.9375 H 0 1.901 -0.1195 8.0715 H 0 3.491 -1.6615 9.1155 H 0 2.942 -3.8625 9.0885 H 0 0.765 -4.4995 7.9475 H 0 -0.846 -2.9595 6.8705 H 0 -0.367 0.5435 7.0005 H 0 -1.546 -0.5275 6.7755 H 0 0.114 -0.0985 4.9235 H 0 -1.071 -1.1665 4.6975 H 0 -0.455 2.1345 4.0075 H 0 -0.796 2.3405 5.4435 H 0 -1.835 4.0045 3.8805 H 0 -2.948 3.1815 4.3905 H 0 -4.28 1.3445 2.7975 H 0 -3.971 1.1355 1.3495 H 0 -2.868 -0.5025 2.8825 H 0 -1.77 0.3675 2.3935 H 0 -3.38 4.5785 0.2825 H 0 -6.875 6.3535 0.5815 H 0 -6.993 4.9645 2.3865 H 0 -5.291 3.3755 3.1425 F 0 -5.125 6.0825 -7.4485 N 0 -1.416 0.0305 -3.2015 O 0 -2.172 2.1695 -6.0305 C 0 -0.117 -4.3905 -2.9055 C 0 0.717 -5.5155 -2.4995 C 0 1.302 -5.7095 -1.1415 C 0 1.088 -4.8355 -0.1815 C 0 0.225 -3.7515 -0.6095 C 0 -0.397 -3.5185 -1.9595 C 0 -1.307 -2.3365 -2.3985 C 0 -0.548 -1.1955 -2.8485 C 0 -2.624 -0.1605 -4.4075 C 0 -3.517 1.0745 -4.6505 C 0 -2.72 2.3215 -4.8575 C 0 -1.461 2.4645 -3.6445 C 0 -0.584 1.2075 -3.4125 C 0 -3.657 3.5435 -4.9955 C 0 -4.218 3.9085 -3.9275 C 0 -5.088 5.0135 -4.0475 C 0 -5.396 5.7275 -5.2225 C 0 -4.823 5.3675 -6.2465 C 0 -3.978 4.2765 -6.1895 H 0 -1.734 0.2015 -2.4995 H 0 -2.776 1.9475 -6.5765 H 0 -0.487 -4.2325 -3.8415 H 0 0.865 -6.1215 -3.1545 H 0 1.859 -6.4545 -0.8615 H 0 1.512 -4.9595 0.7485 H 0 0.067 -3.1585 0.0525 H 0 -1.675 -2.0465 -1.6345 H 0 -2.079 -2.5895 -3.1545 H 0 0.262 -0.9855 -2.1165 H 0 -0.233 -1.4695 -3.6505 H 0 -3.166 -0.9185 -4.2385 H 0 -2.301 -0.3525 -5.2255 H 0 -3.909 1.2105 -3.8645 H 0 -4.273 0.9385 -5.4595 H 0 -0.906 3.2105 -3.8135 H 0 -1.764 2.6615 -2.8145 H 0 -0.209 1.0525 -4.2055 H 0 0.182 1.3245 -2.6075 H 0 -4.013 3.4145 -3.1135 H 0 -5.457 5.2535 -3.3165 H 0 -5.993 6.4545 -5.3235 H 0 -3.634 4.0405 -6.9395 Cl 0 6.993 1.0205 -8.5505 Cl 0 -2.599 0.7645 -0.7865 C 0 4.067 2.8325 -7.8685 Cl 0 3.061 1.5585 -7.8995 Cl 0 3.418 4.0475 -9.1155 H 0 4.945 2.5165 -7.9965 H 0 4.243 3.2465 -6.9635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- --------------------------------------------------------------------- Rotational constants (GHZ): 0.0354214 0.0209462 0.0153619 Isotopes: F-19,N-14,O-16,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12, C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1, H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,F-19,N-14,O-16,C-12,C-12,C-1 2,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-1 2,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H- 1,H-1,H-1,H-1,Cl-35,Cl-35,C-12,Cl-35,Cl-35,H-1,H-1 Standard basis: 6-31G(d,p) (6D, 7F) There are 991 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 991 basis functions 1804 primitive gaussians 189 alpha electrons 189 beta electrons nuclear repulsion energy 6620.1762398246 Hartrees. One-electron integrals computed using PRISM. NBasis= 991 RedAO= T NBF= 991 NBsUse= 991 1.00D-04 NBFU= 991 CNDO Guess failed. Using Huckel. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB+HF-LYP) = -3647.99073901 A.U. after 65 cycles Convg = 0.1037D-01 -V/T = 1.9616 S**2 = 0.0000 Convergence failure -- run terminated. Error termination via Lnk1e in g:\gaussian\l502.exe. Job cpu time: 0 days 17 hours 9 minutes 57.0 seconds. File lengths (MBytes): RWF= 450 Int= 0 D2E= 0 Chk= 16 Scr= 1 |
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9楼2008-12-06 13:35:44
10楼2008-12-07 22:04:09
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